2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C24H17N7O5 — CID 168572787

IUPAC2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C24H17N7O5/c1-35-20-12-15(9-10-19(20)36-23-18(31(33)34)8-5-11-26-23)14-27-30-24-28-21(16-6-3-2-4-7-16)17(13-25)22(32)29-24/h2-12,14H,1H3,(H2,28,29,30,32)
InChIKeyTXJTYRGSHBJPTD-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.86
Rot. Bonds8

About 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572787) has the molecular formula C24H17N7O5 and a molecular weight of 483.44 g/mol. Its IUPAC name is 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572787
Molecular FormulaC24H17N7O5
Molecular Weight483.44 g/mol
Exact Mass483.13
IUPAC Name2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1Oc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C24H17N7O5/c1-35-20-12-15(9-10-19(20)36-23-18(31(33)34)8-5-11-26-23)14-27-30-24-28-21(16-6-3-2-4-7-16)17(13-25)22(32)29-24/h2-12,14H,1H3,(H2,28,29,30,32)
InChIKeyTXJTYRGSHBJPTD-UHFFFAOYSA-N
XLogP3.86
TPSA168.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571844
2-[2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571502
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 168573650
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168572641
2-[2-[[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571419
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
2-[2-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573308
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572642
2-[2-[[3-[[di(propan-2-yl)amino]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572820
2-[2-[[3,4-bis(difluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572214

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572787) is 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1Oc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is TXJTYRGSHBJPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7O5/c1-35-20-12-15(9-10-19(20)36-23-18(31(33)34)8-5-11-26-23)14-27-30-24-28-21(16-6-3-2-4-7-16)17(13-25)22(32)29-24/h2-12,14H,1H3,(H2,28,29,30,32).
What are the key properties of 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 483.44 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-methoxy-4-[(3-nitro-2-pyridinyl)oxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).